5-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 541059
• 分子式: C16H14N6O3
• 平均质量: 338.32076
• 单一同位素质量: 338.11273834
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ncccc3)CC2)cc(=O)[nH][nH]1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C16H14N6O3/c23-13-7-11(20-21-13)16(25)22-6-4-9-12(8-22)18-14(19-15(9)24)10-3-1-2-5-17-10/h1-3,5,7H,4,6,8H2,(H,18,19,24)(H2,20,21,23)
• InChIKey: ICGDDUAZNASYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[4-oxo-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyrazol-3-one
• 别名: 7-[(5-oxo-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 4.9198594
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.024853
• LogD (pH = 7.4): -2.6515062
• Log P: -1.4297676
• 摩尔折射率: 99.7808 cm^3
• 极化性: 32.600407 Å^3
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.61
• LOG S: -2.46
• 极化表面积: 127.6 Å^2
• 可自由旋转的化学键: 2